The Theoretical Study of the Effects of Dopants on the Properties of Polyacetylene

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (6): 787.

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The Theoretical Study of the Effects of Dopants on the Properties of Polyacetylene

WANG Rong-shun, MENG Ling-peng, ZHAO Cheng-da

Department of Chemistry, Northeast Normal University, Changchun, 130024

Received:1991-04-24 Revised:1992-03-21 Online:1992-06-24 Published:1992-06-24

Abstract

Abstract: A finite polyene C₂₉H₃₁ is employed to simulate the conjugated polymer molecule of polyacetylene.The effects of various dopants on soliton in polyacetylene were studied by using CNDO/2 level semiempirical quantum chemical method.The width of soliton is contracted when dopant is present.The effects of p-type dopants are greater than those of n-type ones.The charge density wave in polyacetylene chain is affected by the dopants and is closed to near the carbon atom of the soliton.The action between HOMO of dopant atom and spin orbital of soliton in the polyacetylene strengthened in proper order from Li to K, when the alkali metal is present, and the experiment result of ESR was explained.

Key words: Polyacetylene, Dopant, Soliton

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WANG Rong-shun, MENG Ling-peng, ZHAO Cheng-da . The Theoretical Study of the Effects of Dopants on the Properties of Polyacetylene[J]. Chem. J. Chinese Universities, 1992, 13(6): 787.

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The Theoretical Study of the Effects of Dopants on the Properties of Polyacetylene

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